MassBank Record: KO008844



 Argininosuccinic acid; LC-ESI-IT; MS2; m/z: 291; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO008844
RECORD_TITLE: Argininosuccinic acid; LC-ESI-IT; MS2; m/z: 291; [M+H]+
DATE: 2011.05.10 (2008.05.12)
AUTHORS: Ojima YInstitute for Advanced Biosciences, Keio Univ., Kakazu YInstitute for Advanced Biosciences, Keio Univ., Horai HInstitute for Advanced Biosciences, Keio Univ., Soga TInstitute for Advanced Biosciences, Keio Univ., Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID A039

CH$NAME: Argininosuccinate CH$NAME: L-Argininosuccinate CH$NAME: L-Argininosuccinic acid CH$NAME: L-Arginosuccinic acid CH$NAME: N(omega)-(L-Arginino)succinate CH$NAME: N-(L-Arginino)succinate CH$NAME: Argininosuccinic acid CH$COMPOUND_CLASS: N/A CH$FORMULA: C10H18N4O6 CH$EXACT_MASS: 290.12263 CH$SMILES: OC(=O)CC(C(O)=O)NC(=N)NCCCC(N)C(O)=O CH$IUPAC: InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6-/m0/s1 CH$LINK: CHEBI 15682 CH$LINK: KEGG C03406 CH$LINK: PUBCHEM 6235 CH$LINK: INCHIKEY KDZOASGQNOPSCU-WDSKDSINSA-N
AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.80
MS$FOCUSED_ION: PRECURSOR_M/Z 291 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-060r-0950000000-01ff861cdb27abc82e9a PK$ANNOTATION: m/z struct. num formula mass 273.1 0 1 C10H17N4O5 273.11989 228.0 0 1 C9H14N3O4 228.09843 176.0 1 1 C5H10N3O4 176.06713 158.0 0 1 C5H8N3O3 158.05657 133.1 1 1 C5H13N2O2 133.0977 116.1 0 1 C5H10NO2 116.07115 115.1 1 1 C5H11N2O 115.08714 PK$NUM_PEAK: 176 PK$PEAK: m/z int. rel.int. 81.3 37.27 1 83.2 10.54 1 84.2 6.51 1 85.2 69.87 1 86.2 53.38 1 87.2 120.39 1 88.1 1641.04 19 89.2 14.73 1 91.1 111.66 1 93.2 240.07 3 95.1 386.78 4 97.1 737.13 8 98.1 4659.00 53 98.9 69.62 1 101.1 74.38 1 103.1 12.08 1 105.0 884.35 10 106.0 29.38 1 107.1 213.07 2 109.2 85.95 1 111.0 44.41 1 112.1 1905.34 22 113.1 671.07 8 114.0 187.77 2 115.1 28761.60 326 116.1 32756.66 371 117.1 175.98 2 117.9 92.47 1 119.1 147.44 2 120.1 14.27 1 121.1 268.29 3 122.0 71.14 1 123.1 199.96 2 125.0 124.60 1 126.1 24.60 1 127.0 9.92 1 128.1 56.36 1 129.0 33.19 1 130.1 99.22 1 131.0 3534.42 40 132.4 211.80 2 133.1 47702.89 540 134.0 1170.69 13 135.0 155.66 2 135.9 19.51 1 136.9 179.96 2 138.3 27.46 1 139.1 4.97 1 140.0 3539.89 40 141.0 567.12 6 142.0 59.63 1 143.1 32.38 1 145.1 179.17 2 145.8 51.27 1 147.1 315.43 4 149.1 1142.70 13 150.1 102.52 1 151.1 223.31 3 152.1 64.06 1 153.2 44.27 1 154.2 26.46 1 154.9 56.95 1 155.9 8.89 1 157.1 211.58 2 158.0 54097.19 612 159.0 7753.18 88 161.1 399.38 5 162.0 40.60 1 163.0 387.75 4 164.1 143.95 2 165.0 34.52 1 166.0 327.48 4 167.1 128.22 1 168.1 50.87 1 169.1 45.11 1 170.1 4.57 1 171.0 176.34 2 172.2 9.03 1 173.0 133.90 2 174.2 116.76 1 175.1 964.82 11 176.0 12305.92 139 177.1 196.80 2 179.0 776.48 9 179.9 15.38 1 181.0 24.68 1 181.9 11.49 1 183.0 173.77 2 184.1 265.48 3 185.1 419.41 5 187.1 114.22 1 189.1 662.29 7 191.1 144.85 2 192.1 99.90 1 193.1 426.22 5 193.9 32.08 1 195.1 186.15 2 196.0 17.70 1 197.2 31.30 1 199.1 90.33 1 201.0 27.92 1 203.1 253.07 3 203.8 23.11 1 205.1 53.49 1 205.9 65.73 1 207.1 402.38 5 209.0 122.39 1 210.0 3455.09 39 211.0 337.94 4 212.1 190.66 2 213.0 61.73 1 215.1 26.97 1 216.0 79.76 1 217.1 213.37 2 218.8 19.51 1 221.0 338.80 4 223.1 15.70 1 227.0 216.85 2 228.0 21926.39 248 229.1 463.65 5 230.1 255.53 3 231.1 798.99 9 231.9 3.78 1 232.9 53.00 1 234.1 66.38 1 235.1 259.31 3 238.0 183.34 2 239.0 152.87 2 241.1 23.08 1 242.1 59.52 1 243.2 17.57 1 244.2 37.38 1 245.2 222.39 3 246.1 4118.56 47 247.0 252.07 3 247.9 102.76 1 249.1 52.54 1 251.4 40.19 1 252.7 6.54 1 254.1 99.82 1 255.1 2267.37 26 256.0 1201.05 14 257.1 38.27 1 258.1 64.36 1 259.1 705.77 8 261.0 13.95 1 262.1 35.84 1 263.1 53.19 1 272.2 402.29 5 273.1 88263.91 999 274.0 5333.33 60 274.7 6.00 1 281.7 19.84 1 286.0 5.84 1 286.7 7.76 1 290.1 74.60 1 291.1 921.87 10 292.0 1367.14 15 293.1 299.83 3 294.3 40.57 1 295.3 123.01 1 296.5 9.00 1 297.5 9.14 1 299.5 11.33 1 303.9 13.08 1 308.1 70.09 1 308.9 71.36 1 310.2 13.00 1 311.6 11.33 1 313.4 3.59 1 314.9 7.11 1 316.4 160.60 2 317.6 13.76 1 336.4 15.65 1 340.9 14.95 1 345.0 6.68 1 //